2-amino-1-[2-(5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}thiophen-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 629111
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(sc(C2N(C(=O)CN)CCC2)cc1)C(=O)N1CC2(OCC1)CCCC2
• Canonical SMILES: NCC(=O)N1CCCC1c1ccc(s1)C(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H27N3O3S/c20-12-17(23)22-9-3-4-14(22)15-5-6-16(26-15)18(24)21-10-11-25-19(13-21)7-1-2-8-19/h5-6,14H,1-4,7-13,20H2
• InChIKey: GXOSXOOLDIZGKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[2-(5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}thiophen-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-amino-1-[2-(5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}thiophen-2-yl)pyrrolidin-1-yl]ethanone
• 别名: (2-{2-[5-(6-oxa-9-azaspiro[4.5]dec-9-ylcarbonyl)-2-thienyl]-1-pyrrolidinyl}-2-oxoethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4011767
• LogD (pH = 7.4): 0.28299344
• Log P: 1.086255
• 摩尔折射率: 100.3659 cm^3
• 极化性: 38.899014 Å^3
• 极化表面积: 75.87 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: 0.58
• LOG S: -2.44
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3