[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 416460
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1sc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H31N3OS/c1-15-4-5-18(23-15)13-21-11-16(17(12-21)14-22)10-20-7-3-6-19(2)8-9-20/h4-5,16-17,22H,3,6-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: JHMCMSUHAJGNCD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-2-thienyl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.134895
• LogD (pH = 7.4): -2.4601316
• Log P: 1.4347099
• 摩尔折射率: 99.3332 cm^3
• 极化性: 38.420082 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.49
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5