methyl 5-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-7-thia-2-azatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-3-carboxylate

• ChemBase编号: 777876
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c12n(c(cc1CN1CC(CC1)CN)C(=O)OC)c1c(s2)cccc1
• Canonical SMILES: NCC1CCN(C1)Cc1cc(n2c1sc1c2cccc1)C(=O)OC
• InChI: InChI=1S/C18H21N3O2S/c1-23-18(22)15-8-13(11-20-7-6-12(9-19)10-20)17-21(15)14-4-2-3-5-16(14)24-17/h2-5,8,12H,6-7,9-11,19H2,1H3
• InChIKey: JNVWOUUIDBSTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-7-thia-2-azatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene-3-carboxylate
• IUPAC传统名: methyl 5-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-7-thia-2-azatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene-3-carboxylate
• 别名: methyl 3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}pyrrolo[2,1-b][1,3]benzothiazole-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5112827
• LogD (pH = 7.4): -1.3236275
• Log P: 2.0041306
• 摩尔折射率: 96.2283 cm^3
• 极化性: 38.15451 Å^3
• 极化表面积: 59.97 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.17
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 5