(4aS,8aR)-2-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-decahydroisoquinoline

• ChemBase编号: 325201
• 分子式: C20H33N3O3S
• 平均质量: 395.55932
• 单一同位素质量: 395.22426293
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1C[C@H]2[C@H](CC1)CCCC2)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C20H33N3O3S/c1-26-11-10-23-19(12-21-20(23)27(24,25)15-16-6-7-16)14-22-9-8-17-4-2-3-5-18(17)13-22/h12,16-18H,2-11,13-15H2,1H3/t17-,18-/m0/s1
• InChIKey: OOBHAHHVTPQTFZ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4242153
• LogD (pH = 7.4): 2.2455685
• Log P: 2.2779686
• 摩尔折射率: 107.2711 cm^3
• 极化性: 42.56793 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -1.87
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7