(1R,5S,6R,7S)-3-(2-aminoethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

• ChemBase编号: 351523
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [C@@H]12[C@@]3(O[C@H]([C@@H]1C(=O)Nc1n4c(nc1)CCCC4)CC3)CN(C2=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H25N5O3/c19-6-8-22-10-18-5-4-11(26-18)14(15(18)17(22)25)16(24)21-13-9-20-12-3-1-2-7-23(12)13/h9,11,14-15H,1-8,10,19H2,(H,21,24)/t11-,14-,15+,18-/m0/s1
• InChIKey: VVJSPGQTFUUQPY-MKXCTONWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• 别名: (3aR*,6S*,7R*,7aS*)-2-(2-aminoethyl)-1-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)octahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.574875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7868466
• LogD (pH = 7.4): -2.9387596
• Log P: -1.1679127
• 摩尔折射率: 94.4118 cm^3
• 极化性: 36.38948 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.93
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 4