N-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-2-methylpropanamide

• ChemBase编号: 479465
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1([C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(=O)CNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-15(2)22(27)23-11-21(26)25-13-16-7-8-19(25)14-24(12-16)20-9-17-5-3-4-6-18(17)10-20/h3-6,15-16,19-20H,7-14H2,1-2H3,(H,23,27)/t16-,19+/m0/s1
• InChIKey: RXTFQCVOPAIQDA-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-2-methylpropanamide
• 别名: N-{2-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2-methylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.189183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.24275
• LogD (pH = 7.4): 0.18048243
• Log P: 2.0852983
• 摩尔折射率: 106.4831 cm^3
• 极化性: 41.393356 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4