(1R,5R)-3-(2-methyl-4-phenylpyridine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 501963
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-3-13-25-14-18-9-10-20(25)16-26(15-18)23(27)22-17(2)24-12-11-21(22)19-7-5-4-6-8-19/h4-8,11-12,18,20H,3,9-10,13-16H2,1-2H3/t18-,20-/m1/s1
• InChIKey: OAYIZUFBVXTHTN-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2-methyl-4-phenylpyridine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2-methyl-4-phenylpyridine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-6-propyl-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): -0.112703115
• LogD (pH = 7.4): 1.5721067
• Log P: 3.1286974
• 摩尔折射率: 109.6447 cm^3
• 极化性: 43.513325 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4