(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(2,3-difluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

• ChemBase编号: 819987
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2c(c(F)ccc2)F)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C18H21F2N3O3/c19-11-3-1-2-10(15(11)20)8-22-16(24)13-12-4-5-18(26-12)9-23(7-6-21)17(25)14(13)18/h1-3,12-14H,4-9,21H2,(H,22,24)/t12-,13-,14+,18-/m0/s1
• InChIKey: KTQWZYVSIFBISU-FLTUCWPJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(2,3-difluorophenyl)methyl]-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-[(2,3-difluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-3-(2-aminoethyl)-N-(2,3-difluorobenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]decane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.011366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1049929
• LogD (pH = 7.4): -1.9052839
• Log P: -0.16473763
• 摩尔折射率: 88.857 cm^3
• 极化性: 34.359753 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.38
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5