(1R,3s,6r,8S)-4-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 412431
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1C[C@@H]3C[C@H]4C[C@H]1C[C@@H](C3)C4)cccc2C)N1CCOCC1
• InChI: InChI=1S/C24H32N4O2/c1-16-3-2-4-28-21(22(25-23(16)28)24(29)26-5-7-30-8-6-26)15-27-14-19-10-17-9-18(11-19)13-20(27)12-17/h2-4,17-20H,5-15H2,1H3/t17-,18+,19+,20-
• InChIKey: URYJDAWJRREUJV-JVSBHGNQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8397554
• LogD (pH = 7.4): 0.71407926
• Log P: 2.4007337
• 摩尔折射率: 118.0213 cm^3
• 极化性: 44.816868 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.65
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3