2-{[(3R,5S)-1-(adamantan-2-yl)-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase编号: 832902
• 分子式: C28H39N5OS
• 平均质量: 493.70716
• 单一同位素质量: 493.28753189
• SMILES: N1([C@H](C(=O)N2CCN(CCC2)C)C[C@H](C1)Sc1nc2c([nH]1)cccc2)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: CN1CCCN(CC1)C(=O)[C@@H]1C[C@H](CN1C1C2CC3CC1CC(C2)C3)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H39N5OS/c1-31-7-4-8-32(10-9-31)27(34)25-16-22(35-28-29-23-5-2-3-6-24(23)30-28)17-33(25)26-20-12-18-11-19(14-20)15-21(26)13-18/h2-3,5-6,18-22,25-26H,4,7-17H2,1H3,(H,29,30)/t18?,19?,20?,21?,22-,25+,26?/m1/s1
• InChIKey: GXWASFWMJVLKTK-HGHWHGPWSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,5S)-1-(adamantan-2-yl)-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[(3R,5S)-1-(adamantan-2-yl)-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-3-yl]sulfanyl}-1H-1,3-benzodiazole
• 别名: 2-({(3R,5S)-1-(2-adamantyl)-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-3-pyrrolidinyl}thio)-1H-benzimidazole

理论计算性质

Provided by Chembridge

• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 5.0
• LOG S: -4.59

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.479662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8094037
• LogD (pH = 7.4): 1.1987121
• Log P: 3.437407
• 摩尔折射率: 141.773 cm^3
• 极化性: 57.02034 Å^3
• 极化表面积: 55.47 Å^2