2-[(cyclopropylmethyl)sulfanyl]-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 487242
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)CSCC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)CSCC1CC1
• InChI: InChI=1S/C19H25N3O2S/c23-18(13-25-12-14-4-5-14)22-10-15-6-7-16(22)11-21(9-15)19(24)17-3-1-2-8-20-17/h1-3,8,14-16H,4-7,9-13H2/t15-,16+/m0/s1
• InChIKey: YKRCOOIHNQGOGX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-{[(cyclopropylmethyl)thio]acetyl}-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3738747
• LogD (pH = 7.4): 1.3738899
• Log P: 1.3738902
• 摩尔折射率: 99.015 cm^3
• 极化性: 38.306236 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5