N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 425577
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1Nc1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H26N4O2/c1-4-25-19-11-24(3)10-16(19)23-20-15-9-14-7-5-6-8-18(14)26-12-17(15)21-13(2)22-20/h5-8,16,19H,4,9-12H2,1-3H3,(H,21,22,23)/t16-,19-/m0/s1
• InChIKey: YICZGXXQICWTJC-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.244587
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35494608
• LogD (pH = 7.4): 2.1339056
• Log P: 2.714999
• 摩尔折射率: 103.2694 cm^3
• 极化性: 38.96152 Å^3
• 极化表面积: 59.51 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: 1
• Log P: 2.32
• LOG S: -3.87
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4