1-[(3S,4S)-3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 665497
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1(C[C@H](N2CC=C(c3ccc(cc3)F)CC2)[C@H](C1)O)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)N1CCC(=CC1)c1ccc(cc1)F)O
• InChI: InChI=1S/C18H23FN2O3/c1-24-12-18(23)21-10-16(17(22)11-21)20-8-6-14(7-9-20)13-2-4-15(19)5-3-13/h2-6,16-17,22H,7-12H2,1H3/t16-,17-/m0/s1
• InChIKey: WIMJRHRRPCOQRP-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-methoxyethanone
• 别名: (3S*,4S*)-4-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-1-(methoxyacetyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.063015
• LogD (pH = 7.4): 0.52631503
• Log P: 0.8224464
• 摩尔折射率: 90.0935 cm^3
• 极化性: 34.530384 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.07
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4