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

• ChemBase编号: 604978
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)cc(sc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1csc(c1)C
• InChI: InChI=1S/C18H29N3O2S/c1-14-8-15(13-24-14)18(23)21-10-16(17(11-21)12-22)9-20-5-3-4-19(2)6-7-20/h8,13,16-17,22H,3-7,9-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: AJOAYNRFSGQBHB-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-methylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5-methylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-3-thienyl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9661098
• LogD (pH = 7.4): -1.4112743
• Log P: 0.65886617
• 摩尔折射率: 99.8782 cm^3
• 极化性: 37.90799 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.16
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4