2-methyl-1-{2-[5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 731944
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1(C(=O)C(C)C)C(c2sc(C(=O)N3Cc4c(CC3)cccc4)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N1CCc2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C22H26N2O2S/c1-15(2)21(25)24-12-5-8-18(24)19-9-10-20(27-19)22(26)23-13-11-16-6-3-4-7-17(16)14-23/h3-4,6-7,9-10,15,18H,5,8,11-14H2,1-2H3
• InChIKey: WYGDHGKRSOTDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-[5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 1-{2-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}-2-methylpropan-1-one
• 别名: 2-{[5-(1-isobutyryl-2-pyrrolidinyl)-2-thienyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9582982
• LogD (pH = 7.4): 3.9582984
• Log P: 3.9582984
• 摩尔折射率: 108.7525 cm^3
• 极化性: 41.425625 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3