(1S,5R)-3-(1,4-dithiepan-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 696919
• 分子式: C18H25N3OS2
• 平均质量: 363.5406
• 单一同位素质量: 363.14390444
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CSCCSC1)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C1CSCCSC1
• InChI: InChI=1S/C18H25N3OS2/c22-18-14-4-5-16(21(18)10-15-3-1-2-6-19-15)11-20(9-14)17-12-23-7-8-24-13-17/h1-3,6,14,16-17H,4-5,7-13H2/t14-,16+/m0/s1
• InChIKey: YGTPLDXTPDUTPI-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1,4-dithiepan-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1,4-dithiepan-6-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1,4-dithiepan-6-yl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.305471
• LogD (pH = 7.4): 0.4704114
• Log P: 1.4897213
• 摩尔折射率: 101.8257 cm^3
• 极化性: 40.039482 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.65
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3