3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)aniline

• ChemBase编号: 843324
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1(C(=O)c2cc(NCc3sccc3)ccc2)[C@H](CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1CN1CCCC1)c1cccc(c1)NCc1cccs1
• InChI: InChI=1S/C21H27N3OS/c25-21(24-12-4-8-19(24)16-23-10-1-2-11-23)17-6-3-7-18(14-17)22-15-20-9-5-13-26-20/h3,5-7,9,13-14,19,22H,1-2,4,8,10-12,15-16H2/t19-/m0/s1
• InChIKey: LBGCFIDCRQBXHM-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)aniline
• IUPAC传统名: 3-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)aniline
• 别名: (3-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}phenyl)(2-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 19.24706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.075271934
• LogD (pH = 7.4): 1.6742506
• Log P: 3.2713773
• 摩尔折射率: 109.3974 cm^3
• 极化性: 41.02609 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.67
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6