(adamantan-1-ylmethyl)({[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 504372
• 分子式: C23H37N3O3S
• 平均质量: 435.62318
• 单一同位素质量: 435.25556306
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC12CC3CC(C1)CC(C2)C3)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C23H37N3O3S/c1-25(16-23-10-18-7-19(11-23)9-20(8-18)12-23)14-21-13-24-22(26(21)5-6-29-2)30(27,28)15-17-3-4-17/h13,17-20H,3-12,14-16H2,1-2H3
• InChIKey: DBWMDOOJIFIPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (adamantan-1-ylmethyl)({[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (adamantan-1-ylmethyl)({[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl})methylamine
• 别名: (1-adamantylmethyl){[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3929275
• LogD (pH = 7.4): 2.6642451
• Log P: 2.776089
• 摩尔折射率: 118.8936 cm^3
• 极化性: 47.358883 Å^3

Provided by Chembridge

• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -1.69