(1S,5R)-6-(cyclopropylmethyl)-3-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 590747
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1scc(c1)CN1CCCC1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H31N3OS/c25-21-18-5-6-19(24(21)11-16-3-4-16)13-23(12-18)14-20-9-17(15-26-20)10-22-7-1-2-8-22/h9,15-16,18-19H,1-8,10-14H2/t18-,19+/m0/s1
• InChIKey: KGLRPWZMLHYCNP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-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): -2.5848706
• LogD (pH = 7.4): 0.76381457
• Log P: 2.7129653
• 摩尔折射率: 107.061 cm^3
• 极化性: 41.626053 Å^3
• 极化表面积: 26.79 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: 2.12
• LOG S: -3.73
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6