(2R,3S,6R)-3-(4-methylphenyl)-5-(4-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 461497
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1(C(=O)c2c(ccnc2)C)[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnccc1C
• InChI: InChI=1S/C23H27N3O/c1-15-3-5-17(6-4-15)20-14-26(23(27)19-13-24-10-7-16(19)2)21-18-8-11-25(12-9-18)22(20)21/h3-7,10,13,18,20-22H,8-9,11-12,14H2,1-2H3/t20-,21-,22-/m1/s1
• InChIKey: YEJHPVHKBSADQW-YPAWHYETSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(4-methylphenyl)-5-(4-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(4-methylphenyl)-5-(4-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(4-methylphenyl)-5-[(4-methyl-3-pyridinyl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33181384
• LogD (pH = 7.4): 2.1324766
• Log P: 3.017387
• 摩尔折射率: 107.9036 cm^3
• 极化性: 41.307007 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.16
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2