1-{4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 575635
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)cc(sc1)C(=O)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H29N3O3S/c1-14(24)18-8-15(13-26-18)19(25)22-10-16(17(11-22)12-23)9-21-5-3-4-20(2)6-7-21/h8,13,16-17,23H,3-7,9-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KMNPKRBQWKAQNY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-[4-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.676494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6890824
• LogD (pH = 7.4): -2.0719085
• Log P: -0.29690766
• 摩尔折射率: 105.0088 cm^3
• 极化性: 39.918236 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.65
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5