2-[cyclopentyl(methyl)amino]-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 357029
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CN(C1CCCC1)C
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H33N3O2/c1-24(18-6-2-3-7-18)15-21(28)26-14-20(17-5-4-8-19(27)13-17)23-22(26)16-9-11-25(23)12-10-16/h4-5,8,13,16,18,20,22-23,27H,2-3,6-7,9-12,14-15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: UEWGTDNRPFHCTI-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: 3-[(3R*,3aR*,7aR*)-1-(N-cyclopentyl-N-methylglycyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.504853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.793048
• LogD (pH = 7.4): 0.6500722
• Log P: 2.0154858
• 摩尔折射率: 111.1307 cm^3
• 极化性: 43.585354 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.97
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4