(1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 375472
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSCC3CC3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CSCC1CC1
• InChI: InChI=1S/C19H25N3O2S/c23-18(13-25-12-14-4-5-14)21-9-15-6-7-17(11-21)22(19(15)24)10-16-3-1-2-8-20-16/h1-3,8,14-15,17H,4-7,9-13H2/t15-,17+/m0/s1
• InChIKey: LYNPCQVHGDMXRR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[(cyclopropylmethyl)thio]acetyl}-6-(pyridin-2-ylmethyl)-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): 1.0357074
• LogD (pH = 7.4): 1.0531527
• Log P: 1.0533801
• 摩尔折射率: 98.2089 cm^3
• 极化性: 38.511646 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 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: -1.55
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6