(1S,5R)-6-(cyclopropylmethyl)-3-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 450370
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C20H29N3O2/c1-4-22-13(2)9-18(14(22)3)20(25)21-11-16-7-8-17(12-21)23(19(16)24)10-15-5-6-15/h9,15-17H,4-8,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: SBKOPRHLOOOIIX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8689753
• LogD (pH = 7.4): 1.868976
• Log P: 1.868976
• 摩尔折射率: 99.12 cm^3
• 极化性: 37.288555 Å^3

Provided by Chembridge

• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.98