(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 416990
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1cscc1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cscc1
• InChI: InChI=1S/C14H23N3OS/c1-15-3-5-17(6-4-15)13-9-16(10-14(13)18)8-12-2-7-19-11-12/h2,7,11,13-14,18H,3-6,8-10H2,1H3/t13-,14-/m0/s1
• InChIKey: NOWQQBYVPRSFSI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-(3-thienylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.18482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9441998
• LogD (pH = 7.4): -0.672749
• Log P: 0.8187558
• 摩尔折射率: 79.4394 cm^3
• 极化性: 31.130802 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: 0.4
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3