1-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-3-(furan-2-yl)propan-1-one

• ChemBase编号: 629086
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N1(C(=O)CCc2occc2)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)C(=O)CCc1ccco1)N1CCOCC1
• InChI: InChI=1S/C22H34N2O4/c1-26-17-22-8-6-19(23-10-13-27-14-11-23)15-18(22)7-9-24(16-22)21(25)5-4-20-3-2-12-28-20/h2-3,12,18-19H,4-11,13-17H2,1H3/t18-,19-,22+/m1/s1
• InChIKey: YPLKHBHZRIGMLZ-KNKQGSTJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-3-(furan-2-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-3-(furan-2-yl)propan-1-one
• 别名: (4aR*,6R*,8aS*)-2-[3-(2-furyl)propanoyl]-8a-(methoxymethyl)-6-(4-morpholinyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1677924
• LogD (pH = 7.4): 0.6029906
• Log P: 1.3719647
• 摩尔折射率: 108.0839 cm^3
• 极化性: 42.285336 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.25
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6