N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

• ChemBase编号: 439389
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(c(C(=O)N[C@@H]3[C@H](NC4CCCC4)CC3)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: O=C(c1c2CCCc2nc2c1c(C)no2)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-11-17-18(13-7-4-8-14(13)23-20(17)26-24-11)19(25)22-16-10-9-15(16)21-12-5-2-3-6-12/h12,15-16,21H,2-10H2,1H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: CGNJTUIMXXQUKA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.306378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1020471
• LogD (pH = 7.4): -0.30144683
• Log P: 2.109377
• 摩尔折射率: 98.6664 cm^3
• 极化性: 38.164337 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4