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

• ChemBase编号: 649111
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)CCc2ccc(cc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O/c1-18-2-4-19(5-3-18)7-9-23(27)26-16-21-6-8-22(26)17-25(15-21)14-20-10-12-24-13-11-20/h2-5,10-13,21-22H,6-9,14-17H2,1H3/t21-,22+/m0/s1
• InChIKey: VEECDYKRVPBQNH-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(4-methylphenyl)-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(4-methylphenyl)propanoyl]-3-(4-pyridinylmethyl)-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): 0.65485686
• LogD (pH = 7.4): 2.4216297
• Log P: 3.1334002
• 摩尔折射率: 108.9506 cm^3
• 极化性: 42.338017 Å^3
• 极化表面积: 36.44 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: 3.1
• LOG S: -3.2
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5