2-[(cyclopropylmethyl)sulfanyl]-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 415596
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CSCC1CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CSCC1CC1
• InChI: InChI=1S/C22H30N2O2S/c1-26-18-6-4-16(5-7-18)19-12-24(20(25)14-27-13-15-2-3-15)21-17-8-10-23(11-9-17)22(19)21/h4-7,15,17,19,21-22H,2-3,8-14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: DOZNRKUIFCZVCJ-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (3R*,3aR*,7aR*)-1-{[(cyclopropylmethyl)thio]acetyl}-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06817043
• LogD (pH = 7.4): 1.8259859
• Log P: 2.4867449
• 摩尔折射率: 110.2422 cm^3
• 极化性: 43.351845 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6