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

• ChemBase编号: 507663
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CSCC1CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CSCC1CC1
• InChI: InChI=1S/C21H28N2O2S/c24-17-3-1-2-16(10-17)18-11-23(19(25)13-26-12-14-4-5-14)20-15-6-8-22(9-7-15)21(18)20/h1-3,10,14-15,18,20-21,24H,4-9,11-13H2/t18-,20+,21+/m0/s1
• InChIKey: BPNOYTOCSCOFPY-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-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-[(cyclopropylmethyl)sulfanyl]-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-{[(cyclopropylmethyl)thio]acetyl}octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.455821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08806283
• LogD (pH = 7.4): 1.8091439
• Log P: 2.1838596
• 摩尔折射率: 105.7599 cm^3
• 极化性: 41.437626 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.05
• LOG S: -3.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5