1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 730960
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CCn2cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)CCn1cccc1
• InChI: InChI=1S/C20H26N4O/c25-20(7-12-22-10-1-2-11-22)24-15-18-3-4-19(24)16-23(14-18)13-17-5-8-21-9-6-17/h1-2,5-6,8-11,18-19H,3-4,7,12-16H2/t18-,19+/m0/s1
• InChIKey: ARZBZRQIHUOORQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyrrol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-pyridinylmethyl)-6-[3-(1H-pyrrol-1-yl)propanoyl]-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): -1.0986198
• LogD (pH = 7.4): 0.67705363
• Log P: 1.556218
• 摩尔折射率: 98.4403 cm^3
• 极化性: 38.26426 Å^3
• 极化表面积: 41.37 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: 1.56
• LOG S: -1.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5